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COMGENEX-ZINC06676042

 MMsINC code: MMs01178402
Type: Neutral
Formula: C24H25NO4
SMILES:   o1cc(cc1)CN(C(=O)c1ccccc1C(OC)=O)C(CCc1ccccc1)C
InChI:   InChI=1/C24H25NO4/c1-18(12-13-19-8-4-3-5-9-19)25(16-20-14-15-29-17-20)23(26)21-10-6-7-11-22(21)24(27)28-2/h3-11,14-15,17-18H,12-13,16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -5.53165  SlogP: 4.99627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158816  Sterimol/B1: 2.28541  Sterimol/B2: 4.47322  Sterimol/B3: 4.76403
  Sterimol/B4: 8.83836  Sterimol/L: 17.3967 
 
 Surface and Volume Properties
  Accessible surface: 638.573  Positive charged surface: 374.198  Negative charged surface: 264.375  Volume: 387.125
  Hydrophobic surface: 569.025  Hydrophilic surface: 69.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.